Structure of PDB 2ai3 Chain A Binding Site BS01

Receptor Information
>2ai3 Chain A (length=272) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSE
IPNFPESGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGV
ETLVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGENPLRGPNEERFGVR
FPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRL
LRNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYKANHEEVLE
AGKQAAQKLEQFVSLLMASIPV
Ligand information
Ligand IDP2G
InChIInChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1
InChIKeyGKAPYWCOOQBBHV-KXSYMAMXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C4C(C(O3)CO)OC(O4)P(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@@H](O4)P(=O)(O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H]4O[C@@H](O[C@@H]34)[P](O)(O)=O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH]4O[CH](O[CH]34)[P](O)(O)=O
ACDLabs 10.04O=C4NC(=Nc1c4ncn1C3OC(C2OC(OC23)P(=O)(O)O)CO)N
FormulaC11 H14 N5 O8 P
Name(2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YLPHOSPHONI C ACID;
GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE
ChEMBL
DrugBankDB04757
ZINCZINC000012504496
PDB chain2ai3 Chain A Residue 293 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ai3 Novel multisubstrate inhibitors of mammalian purine nucleoside phosphorylase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S33 H86 N115 A116 A117 G118 F200 E201 M219 S220 N243
Binding residue
(residue number reindexed from 1)		S31 H78 N107 A108 A109 G110 F192 E193 M211 S212 N235
Annotation score3
Binding affinityMOAD: ic50=5000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S33 H86 Y88 E89 A116 M219 S220 N243 V245 H257
Catalytic site (residue number reindexed from 1) S31 H78 Y80 E81 A108 M211 S212 N235 V237 H245
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006166 purine ribonucleoside salvage
GO:0009116 nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ai3, PDBe:2ai3, PDBj:2ai3
PDBsum2ai3
PubMed16239721
UniProtP55859|PNPH_BOVIN Purine nucleoside phosphorylase (Gene Name=PNP)

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